In Silico Analysis of Potential Nicotine Addiction Treatment by Cinnamomum verum Phytochemicals against nAChRα3 and nAChRα7

Abstract

Nicotine addiction has a direct effect on the occurrence of smoking-related diseases. The receptor that can increase absorption is the neuronal acetylcholine receptor alpha-3 (nAChRα3) and alpha-7 (nAChRα7). This in silico study was conducted to determine the effect of Cinnamomum verum to overcome nicotine addiction by inhibiting the target protein nAChRα3 and nAChRα7. Two hundred and eighty-one phytochemicals Cinnamomum verum were screened into nine ligands by Swiss Adme and PyRx. Molecular visualization and docking analyzes were performed using Avogadro, AutoDock 4.2., and Biovia Discovery Studio 2016. The docking results showed that 2 of 9 ligands in 4zk4 and 6 of 9 ligands in 3sq9 had hydrogen bonds. Sesquiterpenes is the compound with the highest binding affinity in two proteins. However, in 4zk4, the highest affinity with H-bond is linalool. Phenols is the second ligand that effectively binds amino acids. Phytochemicals in Cinnamomum verum potentially reduce addiction to nicotine by inhibiting the receptor and improving the neuroinflammation due to nicotine. The sesquiterpenes is the primary ligand that binds to the 4zk4 and 3sq9.

Molecular docking-based virtual screening and computational investigations of biomolecules (curcumin analogs) as potential lead inhibitors for SARS-CoV-2 papain-like protease

“…The tally of hydrogen bonds formed serves as a metric to gauge system stability, with fluctuations indicating alterations in molecular conformation. Additionally, the vigor of the hydrogen bond is appraised through an examination of its potential energy, while its geometry is assessed by scrutinizing the distance and angle between the hydrogen and bonded atoms (Wibowo et al 2022).…”

Figure 4 from: Fakih TM, Ritmaleni, Zainul R, Muchtaridi M (2024) Molecular docking-based virtual screening and computational investigations of biomolecules (curcumin analogs) as potential lead inhibitors for SARS-CoV-2 papain-like protease. Pharmacia 71: 1-19. https://doi.org/10.3897/pharmacia.71.e123948

“…The tally of hydrogen bonds formed serves as a metric to gauge system stability, with fluctuations indicating alterations in molecular conformation. Additionally, the vigor of the hydrogen bond is appraised through an examination of its potential energy, while its geometry is assessed by scrutinizing the distance and angle between the hydrogen and bonded atoms (Wibowo et al 2022).…”

Figure 6 from: Fakih TM, Ritmaleni, Zainul R, Muchtaridi M (2024) Molecular docking-based virtual screening and computational investigations of biomolecules (curcumin analogs) as potential lead inhibitors for SARS-CoV-2 papain-like protease. Pharmacia 71: 1-19. https://doi.org/10.3897/pharmacia.71.e123948

“…The tally of hydrogen bonds formed serves as a metric to gauge system stability, with fluctuations indicating alterations in molecular conformation. Additionally, the vigor of the hydrogen bond is appraised through an examination of its potential energy, while its geometry is assessed by scrutinizing the distance and angle between the hydrogen and bonded atoms (Wibowo et al 2022).…”